Lithium Transport in Binary and Single Ion Conductor Liquid, Gel and Polymer Electrolytes

Liquid carbonate-based electrolytes are widely used in lithium ion batteries today. Dry polymer electrolytes are potential candidates for use in secondary lithium batteries because of ease of fabrication, good electrochemical stability, low flammability and toxicity with the ability to form good interfacial contact with electrodes. Conductivity and mechanical properties of dry electrolytes, however, needs to be improved in order for them to be electrolytes of choice for Li-battery applications. Gaining fundamental understanding of mechanisms of ion transport is important for design of novel electrolytes with improved conductivity. Molecular dynamics (MD) simulations are well suited for exploring transport mechanisms on nanosecond time scales. In this presentation we focus on utilizing MD simulations for exploring mechanisms of ion transport in a number of existing electrolytes such as liquid carbonates and ethers, PEO-based dry and gelled electrolytes. Based upon mechanisms of lithium transport in these electrolytes gleaned from MD simulations we will suggest possible novel electrolytes and will investigate ion transport in them.